# Electronic Supplementary Material (ESI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_kbr0081
_database_code_depnum_ccdc_archive 'CCDC 2153514'
loop_
_audit_author_name
_audit_author_address
'Suguru Ito'
;Yokohama National University
Japan
;
_audit_update_record             
;
2022-02-21 deposited with the CCDC.	2022-05-17 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C26 H17 N3'
_chemical_formula_moiety         'C26 H17 N3'
_chemical_formula_weight         371.44
_chemical_melting_point          505.85-507.05
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'A e a 2'
_space_group_name_Hall           'A 2 -2ab'
_space_group_IT_number           41
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/2, y+1, z+1/2'
'x+1/2, -y+1, z+1/2'
#------------------------------------------------------------------------------
_cell_length_a                   17.1153(3)
_cell_length_b                   32.2108(5)
_cell_length_c                   6.80561(12)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     3751.91(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5236
_cell_measurement_theta_min      5.57
_cell_measurement_theta_max      74.89
_cell_measurement_temperature    223
#------------------------------------------------------------------------------
_exptl_crystal_description       plate
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1552.00
_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.66a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.447
_exptl_absorpt_correction_T_max  0.941

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      223
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            7009
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_theta_max         68.247
_diffrn_reflns_theta_min         3.769
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.816
_diffrn_reflns_point_group_measured_fraction_full 0.817
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             2796
_reflns_number_gt                2719
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.493
_reflns_Friedel_fraction_max     0.595
_reflns_Friedel_fraction_full    0.598

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1260
_refine_ls_wR_factor_gt          0.1252
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         2796
_refine_ls_number_parameters     262
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0957P)²+0.3832P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 894 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.1(5)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.50133(11) 0.88896(6) 0.5088(4) 0.0320(5) Uani 1 1 d . . . . .
N2 N 0.38437(12) 0.85765(6) 0.5171(4) 0.0355(5) Uani 1 1 d . . . . .
N3 N 0.34896(17) 0.94801(8) 1.1193(5) 0.0548(7) Uani 1 1 d . . . . .
C1 C 0.50045(13) 0.86083(7) 0.3561(4) 0.0320(5) Uani 1 1 d . . . . .
C2 C 0.55970(14) 0.84779(8) 0.2187(4) 0.0326(5) Uani 1 1 d . . . . .
C3 C 0.63739(14) 0.86292(8) 0.2183(4) 0.0361(6) Uani 1 1 d . . . . .
H3 H 0.6522 0.8837 0.3079 0.043 Uiso 1 1 calc R U . . .
C4 C 0.69155(14) 0.84739(8) 0.0875(5) 0.0372(6) Uani 1 1 d . . . . .
H4 H 0.7431 0.8575 0.0889 0.045 Uiso 1 1 calc R U . . .
C5 C 0.67015(15) 0.81690(8) -0.0462(4) 0.0390(6) Uani 1 1 d . . . . .
H5 H 0.7073 0.8066 -0.1356 0.047 Uiso 1 1 calc R U . . .
C6 C 0.59508(15) 0.80164(8) -0.0491(4) 0.0371(6) Uani 1 1 d . . . . .
H6 H 0.5817 0.7809 -0.1404 0.045 Uiso 1 1 calc R U . . .
C7 C 0.53761(13) 0.81650(7) 0.0827(4) 0.0320(5) Uani 1 1 d . . . . .
C8 C 0.45834(14) 0.79867(7) 0.0824(4) 0.0335(5) Uani 1 1 d . . . . .
C9 C 0.43476(16) 0.76864(9) -0.0544(5) 0.0421(6) Uani 1 1 d . . . . .
H9 H 0.4702 0.7596 -0.1510 0.051 Uiso 1 1 calc R U . . .
C10 C 0.36021(17) 0.75207(9) -0.0494(5) 0.0457(7) Uani 1 1 d . . . . .
H10 H 0.3458 0.7315 -0.1405 0.055 Uiso 1 1 calc R U . . .
C11 C 0.30643(14) 0.76579(8) 0.0903(5) 0.0399(6) Uani 1 1 d . . . . .
H11 H 0.2555 0.7548 0.0915 0.048 Uiso 1 1 calc R U . . .
C12 C 0.32756(14) 0.79523(8) 0.2259(5) 0.0369(6) Uani 1 1 d . . . . .
H12 H 0.2911 0.8044 0.3196 0.044 Uiso 1 1 calc R U . . .
C13 C 0.40366(13) 0.81165(7) 0.2250(4) 0.0324(5) Uani 1 1 d . . . . .
C14 C 0.42747(14) 0.84237(8) 0.3637(4) 0.0330(6) Uani 1 1 d . . . . .
C15 C 0.42915(14) 0.88562(8) 0.6018(4) 0.0339(6) Uani 1 1 d . . . . .
C16 C 0.40527(15) 0.90812(8) 0.7801(4) 0.0350(6) Uani 1 1 d . . . . .
C17 C 0.34995(17) 0.88967(9) 0.9008(5) 0.0424(7) Uani 1 1 d . . . . .
H17 H 0.3299 0.8633 0.8700 0.051 Uiso 1 1 calc R U . . .
C18 C 0.32455(19) 0.91034(10) 1.0663(5) 0.0532(8) Uani 1 1 d . . . . .
H18 H 0.2877 0.8970 1.1470 0.064 Uiso 1 1 calc R U . . .
C19 C 0.40192(19) 0.96574(9) 1.0010(6) 0.0529(8) Uani 1 1 d . . . . .
H19 H 0.4203 0.9923 1.0346 0.064 Uiso 1 1 calc R U . . .
C20 C 0.43123(17) 0.94750(9) 0.8330(5) 0.0444(7) Uani 1 1 d . . . . .
H20 H 0.4682 0.9615 0.7553 0.053 Uiso 1 1 calc R U . . .
C21 C 0.56321(14) 0.91769(7) 0.5565(4) 0.0311(5) Uani 1 1 d . . . . .
C22 C 0.60914(15) 0.91017(8) 0.7199(5) 0.0383(6) Uani 1 1 d . . . . .
H22 H 0.5998 0.8870 0.8004 0.046 Uiso 1 1 calc R U . . .
C23 C 0.66942(16) 0.93770(9) 0.7625(5) 0.0458(7) Uani 1 1 d . . . . .
H23 H 0.7013 0.9331 0.8727 0.055 Uiso 1 1 calc R U . . .
C24 C 0.68269(16) 0.97166(9) 0.6445(6) 0.0471(7) Uani 1 1 d . . . . .
H24 H 0.7237 0.9900 0.6743 0.057 Uiso 1 1 calc R U . . .
C25 C 0.63609(16) 0.97895(9) 0.4827(5) 0.0453(7) Uani 1 1 d . . . . .
H25 H 0.6452 1.0022 0.4025 0.054 Uiso 1 1 calc R U . . .
C26 C 0.57546(16) 0.95166(8) 0.4390(5) 0.0407(6) Uani 1 1 d . . . . .
H26 H 0.5431 0.9565 0.3296 0.049 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.40.66a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.66a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.66a (Rigaku OD, 2019)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.379(3) . ?
N1 C15 1.392(3) . ?
N1 C21 1.443(3) . ?
N2 C15 1.316(3) . ?
N2 C14 1.370(4) . ?
N3 C18 1.333(4) . ?
N3 C19 1.340(5) . ?
C1 C14 1.384(3) . ?
C1 C2 1.442(4) . ?
C2 C3 1.416(3) . ?
C2 C7 1.420(4) . ?
C3 C4 1.379(4) . ?
C3 H3 0.9400 . ?
C4 C5 1.388(4) . ?
C4 H4 0.9400 . ?
C5 C6 1.376(4) . ?
C5 H5 0.9400 . ?
C6 C7 1.415(4) . ?
C6 H6 0.9400 . ?
C7 C8 1.473(3) . ?
C8 C9 1.402(4) . ?
C8 C13 1.412(4) . ?
C9 C10 1.383(4) . ?
C9 H9 0.9400 . ?
C10 C11 1.395(4) . ?
C10 H10 0.9400 . ?
C11 C12 1.372(4) . ?
C11 H11 0.9400 . ?
C12 C13 1.406(3) . ?
C12 H12 0.9400 . ?
C13 C14 1.427(4) . ?
C15 C16 1.471(4) . ?
C16 C17 1.387(4) . ?
C16 C20 1.391(4) . ?
C17 C18 1.379(4) . ?
C17 H17 0.9400 . ?
C18 H18 0.9400 . ?
C19 C20 1.380(5) . ?
C19 H19 0.9400 . ?
C20 H20 0.9400 . ?
C21 C26 1.372(4) . ?
C21 C22 1.383(4) . ?
C22 C23 1.391(4) . ?
C22 H22 0.9400 . ?
C23 C24 1.376(4) . ?
C23 H23 0.9400 . ?
C24 C25 1.380(5) . ?
C24 H24 0.9400 . ?
C25 C26 1.392(4) . ?
C25 H25 0.9400 . ?
C26 H26 0.9400 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C15 106.39(19) . . ?
C1 N1 C21 126.8(2) . . ?
C15 N1 C21 126.7(2) . . ?
C15 N2 C14 105.4(2) . . ?
C18 N3 C19 115.9(3) . . ?
N1 C1 C14 105.3(2) . . ?
N1 C1 C2 132.3(2) . . ?
C14 C1 C2 122.3(2) . . ?
C3 C2 C7 119.5(2) . . ?
C3 C2 C1 124.2(3) . . ?
C7 C2 C1 116.2(2) . . ?
C4 C3 C2 120.5(3) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 120.2(2) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 120.6(2) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 121.3(3) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C6 C7 C2 117.9(2) . . ?
C6 C7 C8 120.5(2) . . ?
C2 C7 C8 121.5(2) . . ?
C9 C8 C13 118.0(2) . . ?
C9 C8 C7 122.3(2) . . ?
C13 C8 C7 119.6(2) . . ?
C10 C9 C8 121.0(3) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 120.2(3) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 120.2(2) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 120.1(3) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C8 120.4(2) . . ?
C12 C13 C14 121.5(2) . . ?
C8 C13 C14 118.1(2) . . ?
N2 C14 C1 111.1(2) . . ?
N2 C14 C13 126.8(2) . . ?
C1 C14 C13 122.0(2) . . ?
N2 C15 N1 111.7(2) . . ?
N2 C15 C16 122.5(2) . . ?
N1 C15 C16 125.7(2) . . ?
C17 C16 C20 117.1(3) . . ?
C17 C16 C15 117.8(2) . . ?
C20 C16 C15 125.0(3) . . ?
C18 C17 C16 119.5(3) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
N3 C18 C17 124.2(3) . . ?
N3 C18 H18 117.9 . . ?
C17 C18 H18 117.9 . . ?
N3 C19 C20 124.2(3) . . ?
N3 C19 H19 117.9 . . ?
C20 C19 H19 117.9 . . ?
C19 C20 C16 119.1(3) . . ?
C19 C20 H20 120.5 . . ?
C16 C20 H20 120.5 . . ?
C26 C21 C22 121.4(2) . . ?
C26 C21 N1 119.5(2) . . ?
C22 C21 N1 119.1(2) . . ?
C21 C22 C23 118.5(3) . . ?
C21 C22 H22 120.7 . . ?
C23 C22 H22 120.7 . . ?
C24 C23 C22 120.5(3) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 120.4(3) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C26 119.6(3) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C21 C26 C25 119.5(3) . . ?
C21 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C15 N1 C1 C14 0.7(3) . . . . ?
C21 N1 C1 C14 -176.4(2) . . . . ?
C15 N1 C1 C2 -174.3(3) . . . . ?
C21 N1 C1 C2 8.6(4) . . . . ?
N1 C1 C2 C3 0.8(5) . . . . ?
C14 C1 C2 C3 -173.6(3) . . . . ?
N1 C1 C2 C7 178.0(3) . . . . ?
C14 C1 C2 C7 3.7(4) . . . . ?
C7 C2 C3 C4 -0.2(4) . . . . ?
C1 C2 C3 C4 177.0(2) . . . . ?
C2 C3 C4 C5 0.4(4) . . . . ?
C3 C4 C5 C6 -0.4(4) . . . . ?
C4 C5 C6 C7 0.2(4) . . . . ?
C5 C6 C7 C2 0.0(4) . . . . ?
C5 C6 C7 C8 -177.7(2) . . . . ?
C3 C2 C7 C6 0.0(4) . . . . ?
C1 C2 C7 C6 -177.4(2) . . . . ?
C3 C2 C7 C8 177.7(2) . . . . ?
C1 C2 C7 C8 0.3(4) . . . . ?
C6 C7 C8 C9 -4.3(4) . . . . ?
C2 C7 C8 C9 178.1(3) . . . . ?
C6 C7 C8 C13 175.1(2) . . . . ?
C2 C7 C8 C13 -2.5(4) . . . . ?
C13 C8 C9 C10 -0.3(4) . . . . ?
C7 C8 C9 C10 179.2(3) . . . . ?
C8 C9 C10 C11 1.4(5) . . . . ?
C9 C10 C11 C12 -1.2(5) . . . . ?
C10 C11 C12 C13 -0.1(4) . . . . ?
C11 C12 C13 C8 1.3(4) . . . . ?
C11 C12 C13 C14 179.8(3) . . . . ?
C9 C8 C13 C12 -1.1(4) . . . . ?
C7 C8 C13 C12 179.5(2) . . . . ?
C9 C8 C13 C14 -179.7(2) . . . . ?
C7 C8 C13 C14 0.9(4) . . . . ?
C15 N2 C14 C1 1.0(3) . . . . ?
C15 N2 C14 C13 -178.9(3) . . . . ?
N1 C1 C14 N2 -1.0(3) . . . . ?
C2 C1 C14 N2 174.6(2) . . . . ?
N1 C1 C14 C13 178.8(2) . . . . ?
C2 C1 C14 C13 -5.5(4) . . . . ?
C12 C13 C14 N2 4.3(4) . . . . ?
C8 C13 C14 N2 -177.1(2) . . . . ?
C12 C13 C14 C1 -175.5(3) . . . . ?
C8 C13 C14 C1 3.1(4) . . . . ?
C14 N2 C15 N1 -0.5(3) . . . . ?
C14 N2 C15 C16 -177.1(2) . . . . ?
C1 N1 C15 N2 -0.1(3) . . . . ?
C21 N1 C15 N2 177.0(2) . . . . ?
C1 N1 C15 C16 176.4(2) . . . . ?
C21 N1 C15 C16 -6.5(4) . . . . ?
N2 C15 C16 C17 23.9(4) . . . . ?
N1 C15 C16 C17 -152.2(3) . . . . ?
N2 C15 C16 C20 -153.0(3) . . . . ?
N1 C15 C16 C20 30.9(4) . . . . ?
C20 C16 C17 C18 -1.1(4) . . . . ?
C15 C16 C17 C18 -178.2(3) . . . . ?
C19 N3 C18 C17 -0.4(5) . . . . ?
C16 C17 C18 N3 1.0(5) . . . . ?
C18 N3 C19 C20 0.0(5) . . . . ?
N3 C19 C20 C16 -0.2(5) . . . . ?
C17 C16 C20 C19 0.7(4) . . . . ?
C15 C16 C20 C19 177.6(3) . . . . ?
C1 N1 C21 C26 72.6(3) . . . . ?
C15 N1 C21 C26 -104.0(3) . . . . ?
C1 N1 C21 C22 -107.1(3) . . . . ?
C15 N1 C21 C22 76.3(3) . . . . ?
C26 C21 C22 C23 -0.8(4) . . . . ?
N1 C21 C22 C23 178.9(3) . . . . ?
C21 C22 C23 C24 0.2(5) . . . . ?
C22 C23 C24 C25 0.3(5) . . . . ?
C23 C24 C25 C26 -0.1(5) . . . . ?
C22 C21 C26 C25 0.9(4) . . . . ?
N1 C21 C26 C25 -178.8(2) . . . . ?
C24 C25 C26 C21 -0.5(4) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        
1-Phenyl-2-(pyridin-4-yl)-1H-phenanthro[9,10-d]imidazole
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform/hexane'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_kbr0045
_database_code_depnum_ccdc_archive 'CCDC 2153515'
loop_
_audit_author_name
_audit_author_address
'Suguru Ito'
;Yokohama National University
Japan
;
_audit_update_record             
;
2022-02-21 deposited with the CCDC.	2022-05-17 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C26 H19 N3'
_chemical_formula_moiety         'C26 H19 N3'
_chemical_formula_weight         373.46
_chemical_melting_point          488.85-489.35

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
_space_group_IT_number           15
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
#------------------------------------------------------------------------------
_cell_length_a                   21.1994(2)
_cell_length_b                   8.13989(8)
_cell_length_c                   24.4484(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 113.4124(13)
_cell_angle_gamma                90.0000
_cell_volume                     3871.49(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8304
_cell_measurement_theta_min      5.77
_cell_measurement_theta_max      74.47
_cell_measurement_temperature    223
#------------------------------------------------------------------------------
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1568.00
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.66a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.619
_exptl_absorpt_correction_T_max  0.942

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      223
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            11363
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_theta_max         68.246
_diffrn_reflns_theta_min         3.941
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             3533
_reflns_number_gt                3311
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.1041
_refine_ls_wR_factor_gt          0.1025
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3533
_refine_ls_number_parameters     262
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0535P)²+1.8805P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.29182(5) 0.99095(12) 0.21714(4) 0.0300(2) Uani 1 1 d . . . . .
N2 N 0.23675(5) 0.99149(12) 0.27809(4) 0.0331(2) Uani 1 1 d . . . . .
N3 N 0.02468(6) 0.99238(15) 0.08491(5) 0.0459(3) Uani 1 1 d . . . . .
C1 C 0.22907(6) 0.98960(14) 0.22142(5) 0.0306(3) Uani 1 1 d . . . . .
C2 C 0.30603(6) 0.99387(14) 0.31147(5) 0.0299(3) Uani 1 1 d . . . . .
C3 C 0.34172(6) 0.99527(13) 0.27505(5) 0.0274(2) Uani 1 1 d . . . . .
C4 C 0.30591(5) 0.98233(14) 0.16435(5) 0.0300(3) Uani 1 1 d . . . . .
C5 C 0.29005(6) 0.84043(17) 0.13045(5) 0.0378(3) Uani 1 1 d . . . . .
H5 H 0.2699 0.7507 0.1416 0.045 Uiso 1 1 calc R U . . .
C6 C 0.30414(7) 0.8320(2) 0.07988(6) 0.0510(4) Uani 1 1 d . . . . .
H6 H 0.2927 0.7368 0.0562 0.061 Uiso 1 1 calc R U . . .
C7 C 0.33491(8) 0.9626(3) 0.06413(6) 0.0589(5) Uani 1 1 d . . . . .
H7 H 0.3446 0.9561 0.0299 0.071 Uiso 1 1 calc R U . . .
C8 C 0.35153(7) 1.1032(2) 0.09884(6) 0.0525(4) Uani 1 1 d . . . . .
H8 H 0.3728 1.1917 0.0882 0.063 Uiso 1 1 calc R U . . .
C9 C 0.33696(6) 1.11412(17) 0.14907(6) 0.0387(3) Uani 1 1 d . . . . .
H9 H 0.3480 1.2098 0.1725 0.046 Uiso 1 1 calc R U . . .
C10 C 0.41593(6) 1.00793(13) 0.28999(5) 0.0281(2) Uani 1 1 d . . . . .
C11 C 0.44950(6) 0.90704(15) 0.26403(5) 0.0327(3) Uani 1 1 d . . . . .
H11 H 0.4242 0.8296 0.2351 0.039 Uiso 1 1 calc R U . . .
C12 C 0.51986(6) 0.91988(17) 0.28049(5) 0.0379(3) Uani 1 1 d . . . . .
H12 H 0.5420 0.8510 0.2628 0.045 Uiso 1 1 calc R U . . .
C13 C 0.55757(6) 1.03360(17) 0.32282(6) 0.0393(3) Uani 1 1 d . . . . .
H13 H 0.6054 1.0412 0.3343 0.047 Uiso 1 1 calc R U . . .
C14 C 0.52457(6) 1.13626(16) 0.34821(6) 0.0389(3) Uani 1 1 d . . . . .
H14 H 0.5500 1.2147 0.3766 0.047 Uiso 1 1 calc R U . . .
C15 C 0.45438(6) 1.12380(15) 0.33195(5) 0.0332(3) Uani 1 1 d . . . . .
H15 H 0.4324 1.1941 0.3494 0.040 Uiso 1 1 calc R U . . .
C16 C 0.33254(6) 0.99332(14) 0.37718(5) 0.0314(3) Uani 1 1 d . . . . .
C17 C 0.39212(7) 0.91041(16) 0.41267(5) 0.0392(3) Uani 1 1 d . . . . .
H17 H 0.4173 0.8522 0.3949 0.047 Uiso 1 1 calc R U . . .
C18 C 0.41447(8) 0.9133(2) 0.47424(6) 0.0524(4) Uani 1 1 d . . . . .
H18 H 0.4544 0.8556 0.4979 0.063 Uiso 1 1 calc R U . . .
C19 C 0.37879(9) 0.9995(2) 0.50090(6) 0.0597(4) Uani 1 1 d . . . . .
H19 H 0.3947 1.0030 0.5427 0.072 Uiso 1 1 calc R U . . .
C20 C 0.31975(9) 1.0806(2) 0.46625(7) 0.0608(4) Uani 1 1 d . . . . .
H20 H 0.2952 1.1397 0.4844 0.073 Uiso 1 1 calc R U . . .
C21 C 0.29607(7) 1.07604(18) 0.40490(6) 0.0440(3) Uani 1 1 d . . . . .
H21 H 0.2548 1.1296 0.3816 0.053 Uiso 1 1 calc R U . . .
C22 C 0.16060(6) 0.98979(14) 0.17220(5) 0.0315(3) Uani 1 1 d . . . . .
C23 C 0.10482(6) 0.94490(16) 0.18539(6) 0.0355(3) Uani 1 1 d . . . . .
H23 H 0.1119 0.9121 0.2243 0.043 Uiso 1 1 calc R U . . .
C24 C 0.03930(6) 0.94844(18) 0.14155(6) 0.0419(3) Uani 1 1 d . . . . .
H24 H 0.0027 0.9183 0.1519 0.050 Uiso 1 1 calc R U . . .
C25 C 0.07848(7) 1.03543(19) 0.07246(6) 0.0441(3) Uani 1 1 d . . . . .
H25 H 0.0699 1.0668 0.0331 0.053 Uiso 1 1 calc R U . . .
C26 C 0.14588(6) 1.03680(17) 0.11360(5) 0.0386(3) Uani 1 1 d . . . . .
H26 H 0.1814 1.0691 0.1021 0.046 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.40.66a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.66a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.66a (Rigaku OD, 2019)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.3753(15) . ?
N1 C3 1.3908(14) . ?
N1 C4 1.4373(15) . ?
N2 C1 1.3294(15) . ?
N2 C2 1.3679(15) . ?
N3 C25 1.3388(18) . ?
N3 C24 1.3416(18) . ?
C1 C22 1.4720(16) . ?
C2 C3 1.3786(16) . ?
C2 C16 1.4763(16) . ?
C3 C10 1.4705(15) . ?
C4 C5 1.3830(17) . ?
C4 C9 1.3853(17) . ?
C5 C6 1.3842(18) . ?
C5 H5 0.9400 . ?
C6 C7 1.380(2) . ?
C6 H6 0.9400 . ?
C7 C8 1.385(3) . ?
C7 H7 0.9400 . ?
C8 C9 1.3831(19) . ?
C8 H8 0.9400 . ?
C9 H9 0.9400 . ?
C10 C15 1.3935(16) . ?
C10 C11 1.3938(16) . ?
C11 C12 1.3860(17) . ?
C11 H11 0.9400 . ?
C12 C13 1.3818(19) . ?
C12 H12 0.9400 . ?
C13 C14 1.3850(19) . ?
C13 H13 0.9400 . ?
C14 C15 1.3828(17) . ?
C14 H14 0.9400 . ?
C15 H15 0.9400 . ?
C16 C21 1.3882(17) . ?
C16 C17 1.3902(17) . ?
C17 C18 1.3871(18) . ?
C17 H17 0.9400 . ?
C18 C19 1.372(2) . ?
C18 H18 0.9400 . ?
C19 C20 1.370(2) . ?
C19 H19 0.9400 . ?
C20 C21 1.380(2) . ?
C20 H20 0.9400 . ?
C21 H21 0.9400 . ?
C22 C23 1.3925(16) . ?
C22 C26 1.3933(17) . ?
C23 C24 1.3768(17) . ?
C23 H23 0.9400 . ?
C24 H24 0.9400 . ?
C25 C26 1.3826(18) . ?
C25 H25 0.9400 . ?
C26 H26 0.9400 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C3 106.86(9) . . ?
C1 N1 C4 128.34(10) . . ?
C3 N1 C4 124.75(9) . . ?
C1 N2 C2 106.25(10) . . ?
C25 N3 C24 115.86(11) . . ?
N2 C1 N1 110.95(10) . . ?
N2 C1 C22 121.64(10) . . ?
N1 C1 C22 127.39(10) . . ?
N2 C2 C3 110.45(10) . . ?
N2 C2 C16 120.23(10) . . ?
C3 C2 C16 129.31(10) . . ?
C2 C3 N1 105.47(10) . . ?
C2 C3 C10 130.35(10) . . ?
N1 C3 C10 124.09(10) . . ?
C5 C4 C9 120.90(11) . . ?
C5 C4 N1 119.41(10) . . ?
C9 C4 N1 119.66(11) . . ?
C4 C5 C6 119.31(13) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C7 C6 C5 120.31(14) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 119.97(13) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C9 C8 C7 120.33(13) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C4 119.17(13) . . ?
C8 C9 H9 120.4 . . ?
C4 C9 H9 120.4 . . ?
C15 C10 C11 118.61(10) . . ?
C15 C10 C3 119.05(10) . . ?
C11 C10 C3 122.34(10) . . ?
C12 C11 C10 120.58(11) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C13 C12 C11 120.23(11) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 119.67(11) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C15 C14 C13 120.28(12) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C10 120.61(11) . . ?
C14 C15 H15 119.7 . . ?
C10 C15 H15 119.7 . . ?
C21 C16 C17 118.35(12) . . ?
C21 C16 C2 119.00(11) . . ?
C17 C16 C2 122.64(11) . . ?
C18 C17 C16 120.19(13) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 C17 120.62(14) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C18 119.57(13) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C21 120.50(14) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C20 C21 C16 120.72(13) . . ?
C20 C21 H21 119.6 . . ?
C16 C21 H21 119.6 . . ?
C23 C22 C26 116.52(11) . . ?
C23 C22 C1 117.56(11) . . ?
C26 C22 C1 125.87(11) . . ?
C24 C23 C22 120.06(12) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
N3 C24 C23 123.85(12) . . ?
N3 C24 H24 118.1 . . ?
C23 C24 H24 118.1 . . ?
N3 C25 C26 124.35(12) . . ?
N3 C25 H25 117.8 . . ?
C26 C25 H25 117.8 . . ?
C25 C26 C22 119.36(12) . . ?
C25 C26 H26 120.3 . . ?
C22 C26 H26 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N2 C1 N1 -0.09(13) . . . . ?
C2 N2 C1 C22 -178.87(10) . . . . ?
C3 N1 C1 N2 -0.49(13) . . . . ?
C4 N1 C1 N2 176.96(11) . . . . ?
C3 N1 C1 C22 178.20(11) . . . . ?
C4 N1 C1 C22 -4.36(19) . . . . ?
C1 N2 C2 C3 0.66(13) . . . . ?
C1 N2 C2 C16 -178.87(10) . . . . ?
N2 C2 C3 N1 -0.95(12) . . . . ?
C16 C2 C3 N1 178.53(11) . . . . ?
N2 C2 C3 C10 175.82(11) . . . . ?
C16 C2 C3 C10 -4.7(2) . . . . ?
C1 N1 C3 C2 0.86(12) . . . . ?
C4 N1 C3 C2 -176.71(10) . . . . ?
C1 N1 C3 C10 -176.17(10) . . . . ?
C4 N1 C3 C10 6.27(17) . . . . ?
C1 N1 C4 C5 -66.00(16) . . . . ?
C3 N1 C4 C5 111.02(13) . . . . ?
C1 N1 C4 C9 115.87(13) . . . . ?
C3 N1 C4 C9 -67.11(15) . . . . ?
C9 C4 C5 C6 -1.41(18) . . . . ?
N1 C4 C5 C6 -179.51(11) . . . . ?
C4 C5 C6 C7 1.2(2) . . . . ?
C5 C6 C7 C8 -0.3(2) . . . . ?
C6 C7 C8 C9 -0.5(2) . . . . ?
C7 C8 C9 C4 0.36(19) . . . . ?
C5 C4 C9 C8 0.60(18) . . . . ?
N1 C4 C9 C8 178.71(11) . . . . ?
C2 C3 C10 C15 -44.69(17) . . . . ?
N1 C3 C10 C15 131.55(12) . . . . ?
C2 C3 C10 C11 134.76(13) . . . . ?
N1 C3 C10 C11 -49.01(16) . . . . ?
C15 C10 C11 C12 1.17(17) . . . . ?
C3 C10 C11 C12 -178.28(11) . . . . ?
C10 C11 C12 C13 -0.20(18) . . . . ?
C11 C12 C13 C14 -0.82(19) . . . . ?
C12 C13 C14 C15 0.86(19) . . . . ?
C13 C14 C15 C10 0.13(18) . . . . ?
C11 C10 C15 C14 -1.13(17) . . . . ?
C3 C10 C15 C14 178.34(11) . . . . ?
N2 C2 C16 C21 -34.84(16) . . . . ?
C3 C2 C16 C21 145.73(13) . . . . ?
N2 C2 C16 C17 143.89(12) . . . . ?
C3 C2 C16 C17 -35.54(19) . . . . ?
C21 C16 C17 C18 -0.9(2) . . . . ?
C2 C16 C17 C18 -179.63(12) . . . . ?
C16 C17 C18 C19 -0.9(2) . . . . ?
C17 C18 C19 C20 1.4(3) . . . . ?
C18 C19 C20 C21 0.0(3) . . . . ?
C19 C20 C21 C16 -1.8(3) . . . . ?
C17 C16 C21 C20 2.2(2) . . . . ?
C2 C16 C21 C20 -178.97(14) . . . . ?
N2 C1 C22 C23 -18.07(17) . . . . ?
N1 C1 C22 C23 163.37(11) . . . . ?
N2 C1 C22 C26 159.42(12) . . . . ?
N1 C1 C22 C26 -19.14(19) . . . . ?
C26 C22 C23 C24 0.00(18) . . . . ?
C1 C22 C23 C24 177.72(11) . . . . ?
C25 N3 C24 C23 -0.5(2) . . . . ?
C22 C23 C24 N3 0.5(2) . . . . ?
C24 N3 C25 C26 0.0(2) . . . . ?
N3 C25 C26 C22 0.5(2) . . . . ?
C23 C22 C26 C25 -0.46(19) . . . . ?
C1 C22 C26 C25 -177.97(12) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        4-(1,4,5-Triphenyl-1H-imidazol-2-yl)pyridine
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform/hexane'
_exptl_crystal_preparation       Luminescent
